MassBank Record: KZ000019



 DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000019
RECORD_TITLE: DL-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP:128
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01453_P000045

CH$NAME: Cystathionine CH$NAME: DL-Cystathionine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H14N2O4S CH$EXACT_MASS: 222.06743 CH$SMILES: OC(=O)[C@@H](N)CCSC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) CH$LINK: CAS 535-34-2 CH$LINK: KEGG C00542 CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50861587
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 2258.9 AC$CHROMATOGRAPHY: RETENTION_TIME 1016.16 sec
MS$FOCUSED_ION: BASE_PEAK 128 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00or-0950000000-720cd3bef4287e1e3577 PK$NUM_PEAK: 214 PK$PEAK: m/z int. rel.int. 82 9 9 83 12 12 84 25 25 85 23 23 86 45 45 87 27 27 88 75 75 89 13 13 90 12 12 91 14 14 92 4 4 93 6 6 94 1 1 95 3 3 96 5 5 97 5 5 98 23 23 99 10 10 100 402 402 101 67 67 102 40 40 103 59 59 104 10 10 105 16 16 106 3 3 107 2 2 108 1 1 109 1 1 110 4 4 111 2 2 112 26 26 113 9 9 114 91 91 115 67 67 116 49 49 117 37 37 118 19 19 119 13 13 120 5 5 121 2 2 122 1 1 124 1 1 125 1 1 126 18 18 127 11 11 128 999 999 129 157 157 130 92 92 131 55 55 132 76 76 133 73 73 134 17 17 135 8 8 136 2 2 137 1 1 138 20 20 139 4 4 140 2 2 141 3 3 142 6 6 143 5 5 144 15 15 145 6 6 146 20 20 147 349 349 148 106 106 149 43 43 150 10 10 151 4 4 152 2 2 153 2 2 154 2 2 155 2 2 156 11 11 157 5 5 158 10 10 159 10 10 160 180 180 161 36 36 162 37 37 163 17 17 164 6 6 165 2 2 166 1 1 167 1 1 168 1 1 169 1 1 170 2 2 171 1 1 172 18 18 173 6 6 174 29 29 175 9 9 176 32 32 177 6 6 178 5 5 179 2 2 180 1 1 181 1 1 182 1 1 183 1 1 184 1 1 185 1 1 186 5 5 187 2 2 188 41 41 189 12 12 190 18 18 191 8 8 192 3 3 193 1 1 194 1 1 195 1 1 196 1 1 197 1 1 198 1 1 200 6 6 201 2 2 202 81 81 203 34 34 204 23 23 205 10 10 206 7 7 207 3 3 208 1 1 209 1 1 211 1 1 212 1 1 213 2 2 214 2 2 215 2 2 216 44 44 217 15 15 218 779 779 219 190 190 220 78 78 221 15 15 222 5 5 223 3 3 224 1 1 225 1 1 226 1 1 227 1 1 228 2 2 229 2 2 230 19 19 231 6 6 232 28 28 233 7 7 234 9 9 235 3 3 236 3 3 237 1 1 238 1 1 239 1 1 243 1 1 244 7 7 245 88 88 246 26 26 247 10 10 248 4 4 249 6 6 250 3 3 251 2 2 252 1 1 260 11 11 261 7 7 262 10 10 263 3 3 264 4 4 265 1 1 266 6 6 267 2 2 268 1 1 273 1 1 274 12 12 275 4 4 276 3 3 277 8 8 278 157 157 279 41 41 280 23 23 281 5 5 282 1 1 287 1 1 288 11 11 289 3 3 290 4 4 291 47 47 292 53 53 293 28 28 294 10 10 295 3 3 296 1 1 302 3 3 303 1 1 304 3 3 305 1 1 307 1 1 308 1 1 317 1 1 340 1 1 341 1 1 357 1 1 358 1 1 392 1 1 393 2 2 394 1 1 395 1 1 405 1 1 406 1 1 494 1 1 495 2 2 497 1 1 //

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